1-(3-Fluor-4-methoxyphenyl)ethan-1-on

1-(3-Fluoro-4-methoxyphenyl)ethan-1-one

HCID 96828CAS 455-91-4

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Grundinformationen

Standard-SMILES: COc1ccc(C(C)=O)cc1F
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
Summenformel: C9H9FO2
Durchschnittliche Molmasse: 168,16 g/mol
Monoisotopische Masse: 168,05865775

Namen und Bezeichner

Bevorzugter Name: 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
IUPAC: 1-(3-fluoro-4-methoxyphenyl)ethanone
Lokaler Name: 1-(3-Fluor-4-methoxyphenyl)ethan-1-on
Englischer Name: 3-Fluoro-4-methoxyacetophenone
Summenformel: C9H9FO2
Molmasse: 168.16

Namen und Synonyme

455-91-41-(3-Fluoro-4-methoxyphenyl)ethanone1-(3-Fluoro-4-methoxyphenyl)ethan-1-oneDTXSID30196541EINECS 207-253-8NSC 89731RefChem:423801DTXCID70119032207-253-83'-Fluoro-4'-methoxyacetophenone3-Fluoro-4-methoxyacetophenoneMFCD00026219

Weitere Namen anzeigen

Deracoxib 3-FMAPBUTTPARK 153\33-60Deracoxib Impurity 13-FLURO-4-METHOXYACETOPHENONE3'-FLUORO-4-METHOXYACETOPHENONE3’-Fluoro-4’-methyoxyacetophenone3'-Fluoro-4'-methoxyacetophenone98%3'-Fluoro-4'-methoxyacetophenone>

Ethanone, 1-(3-fluoro-4-methoxyphenyl)-Acetophenone, 3'-fluoro-4'-methoxy-3'-Fluoro-4'methoxyacetophenoneSTK036599CS-W0178111-acetyl-3-fluoro-4-methoxybenzene3 inverted exclamation mark -Fluoro-4 inverted exclamation mark -methoxyacetophenone1-(3-fluoro-4-methoxy-phenyl)ethanone

Datenbank-Bezeichner

CAS: 455-91-4
PubChem CID: 96828
DTXSID: DTXSID30196541
EC Number: 207-253-8
Nikkaji: J196.163B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 170

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-94 °C(lit.)
Siedepunkt: 147 · 147-148 °C20 mm Hg(lit.)
Dichte: 1.141 · 1.1410 (estimate)
Flammpunkt: 147 · 147-148°C/20mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 2084062 · 2084062
InChI: 1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C(C)=O
CAS Datenbank: 455 · 455-91-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · Acetophenone, 3'-fluoro-4'-methoxy-(455-91-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 102 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2914790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3’-Fluoro-4’methoxyacetophenone is used in the synthesis chalcones,

Darstellung

synthetischeObtained by fluorination of 4-methoxyacetophenone with manganese (IV) tetrafluoride formed in situ using manganese (IV) dioxide and pyridinium polyhydrogenofluoride under very mild conditions.